3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
3.1059 -0.5288 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 1.1814 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 1.6554 0.2083 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4566 -0.3683 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 -0.9797 0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6197 0.4859 -0.0991 N 0 3 0 0 0 0 0 0 0 0 0 0
4.1869 0.3752 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 1.4925 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4860 -0.4144 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 0.9383 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 -0.0053 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 -0.6048 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 -2.3716 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 0.6894 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -1.5377 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 1.0509 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -1.1763 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 0.1180 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 2.0248 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 1.0892 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 2.2621 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 0.2146 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 -0.8594 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5159 -1.2468 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 1.4009 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 1.7158 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8153 0.1446 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -2.9308 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -2.8162 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1746 -2.4307 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 1.4326 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -2.5483 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5779 2.0631 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 -1.9280 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-methyl-N-(4-nitrophenyl)carbamate
4.2 InChl
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)13(4)9-5-7-10(8-6-9)14(16)17/h5-8H,1-4H3
4.3 InChlKey
FKIOMBZTRAZEBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)[N+](=O)[O-]
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
